2,2,2-trifluoro-1-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 236071
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: C(C(=O)c1ccncc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccncc1
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-4H
• InChIKey: YUBMJOFVCVUVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-4-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(pyridin-4-yl)ethan-1-one; 2,2,2-TRIFLUORO-1-PYRIDIN-4-YL-ETHANONE

Database IDs

• CAS Number: 896137-18-1
• MDL Number: MFCD07380749
• PubChem SID: 164291981
• PubChem CID: 22115334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4454107
• LogD (pH = 7.4): 1.4455478
• Log P: 1.4455495
• Molar Refractivity: 35.3141 cm^3
• Polarizability: 12.706738 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.039

Product Information

• Purity: 95%; 98%